Structural Bioinformatics Library
Template C++ / Python API for developping structural bioinformatics applications.
T_Molecular_potential_energy_Lennard_Jones_term< ConformationType, CovalentStructure, PotentialEnergyParameters > Class Template Reference

Defines the standard term associated to the Lennard Jones contribution. More...

#include <Molecular_potential_energy.hpp>

Public Types

typedef T_Molecular_potential_energy_Lennard_Jones_term< ConformationType, CovalentStructure, PotentialEnergyParameters > Self
 
typedef ConformationType Conformation
 
typedef PotentialEnergyParameters Potential_energy_parameters
 
typedef T_Molecular_primitive_internal_coordinates< Conformation, CovalentStructure > Internal_coordinates
 
typedef SBL::Models::T_Conformation_traits< ConformationConformation_traits
 
typedef Conformation_traits::FT FT
 
typedef CovalentStructure::Particle_rep Particle_rep
 
typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity
 

Public Member Functions

Molar_energy_quantity operator() (const ConformationType &C, const CovalentStructure &S, const std::pair< Particle_rep, Particle_rep > &p) const
 

Detailed Description

template<class ConformationType, class CovalentStructure, class PotentialEnergyParameters>
class SBL::CSB::T_Molecular_potential_energy_Lennard_Jones_term< ConformationType, CovalentStructure, PotentialEnergyParameters >

Defines the standard term associated to the Lennard Jones contribution.

Defines the standard term associated to the Lennard Jones contribution.

  \tparam ConformationType The type of the input geometric conformation, as defined in the package \ref ConformationTraits-package

  \tparam CovalentStructure The type of the input covalent structure, as defined in the package \ref Molecular_covalent_structure-package

  \tparam PotentialEnergyParameters Class defining the parameters of the associated force field as the class SBL::IO::T_Potential_energy_parameters

Member Typedef Documentation

◆ Conformation

typedef ConformationType Conformation

◆ Conformation_traits

◆ FT

typedef Conformation_traits::FT FT

◆ Internal_coordinates

◆ Molar_energy_quantity

typedef PotentialEnergyParameters::Unit_system_traits::Molar_energy_quantity Molar_energy_quantity

◆ Particle_rep

typedef CovalentStructure::Particle_rep Particle_rep

◆ Potential_energy_parameters

typedef PotentialEnergyParameters Potential_energy_parameters

◆ Self

typedef T_Molecular_potential_energy_Lennard_Jones_term<ConformationType, CovalentStructure, PotentialEnergyParameters> Self

Member Function Documentation

◆ operator()()

T_Molecular_potential_energy_Lennard_Jones_term< ConformationType, CovalentStructure, PotentialEnergyParameters >::Molar_energy_quantity operator() ( const ConformationType &  C,
const CovalentStructure &  S,
const std::pair< Particle_rep, Particle_rep > &  p 
) const
inline